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6807-83-6 molecular structure
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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy]oxane-3,4,5-triol

ChemBase ID: 304001
Molecular Formular: C22H22O10
Molecular Mass: 446.40408
Monoisotopic Mass: 446.1212969
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1
InChIKey:
VGSYCWGXBYZLLE-QEEQPWONSA-N

Cite this record

CBID:304001 http://www.chembase.cn/molecule-304001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy]oxane-3,4,5-triol
IUPAC Traditional name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy]oxane-3,4,5-triol
Synonyms
Maackiain glucopyranoside
Trifolirhizin
CAS Number
6807-83-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP60006
Data Source Data ID Price
BioBioPha
BBP60006 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.20014  H Acceptors 10 
H Donor LogD (pH = 5.5) 0.02205995 
LogD (pH = 7.4) 0.022053162  Log P 0.022060037 
Molar Refractivity 104.5092 cm3 Polarizability 42.098633 Å3
Polar Surface Area 136.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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